cloransulam-methyl_CONF303_gas

Title:	cloransulam-methyl_CONF303_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430636
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H13ClFN5O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
cloransulam-methyl_CONF303_gas
Cl	1.167675	2.511073	-0.287360
S	0.593271	-1.237685	1.104936
F	-4.342182	2.235122	-3.061779
O	-4.218907	1.210748	1.340095
O	0.997885	-2.312678	0.235120
O	0.248000	-1.400566	2.490350
O	3.941310	-3.035944	-0.570008
O	3.926551	-1.965319	1.393085
N	-2.525259	0.572184	0.015158
N	1.770953	-0.080327	1.033972
N	-1.802506	-0.003937	0.986774
N	-0.763898	-0.204839	-1.019593
N	-4.293835	1.733436	-0.890682
C	-0.778738	-0.440949	0.300903
C	-1.885516	0.452167	-1.201913
C	2.503758	0.168539	-0.134221
C	3.430612	-0.763675	-0.606324
C	-3.724617	1.199998	0.139148
C	2.308417	1.344775	-0.855888
C	-2.504517	1.024312	-2.328241
C	4.102698	-0.523227	-1.797476
C	3.014500	1.604664	-2.016401
C	-3.687566	1.645541	-2.077216
C	3.905248	0.658412	-2.491169
C	3.770237	-1.973253	0.205778
C	-5.498327	1.834416	1.545900
C	-5.846004	1.668137	3.003596
C	4.243661	-4.256998	0.092229
H	1.677085	0.659416	1.716698
H	-2.053547	0.969616	-3.305975
H	4.803431	-1.254827	-2.173704
H	2.851593	2.530518	-2.549856
H	4.448419	0.846639	-3.406888
H	-5.435005	2.886476	1.261995
H	-6.237835	1.360828	0.897555
H	-5.914239	0.617265	3.280946
H	-5.110294	2.147008	3.648107
H	-6.813511	2.130310	3.195973
H	5.174151	-4.192269	0.656380
H	4.342814	-5.004001	-0.690202
H	3.439287	-4.543174	0.769304

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.727648
S2	O5	1.440799
S2	N10	1.652709
S2	C14	1.778670
S2	O6	1.437051
F3	C23	1.321171
O4	C26	1.438135
O4	C18	1.298735
O7	C25	1.326809
O7	C28	1.421600
O8	C25	1.197579
N9	C18	1.359406
N9	C15	1.380195
N9	N11	1.341016
N10	C16	1.401290
N10	H29	1.011012
N11	C14	1.307478
N12	C15	1.312602
N12	C14	1.341521
N13	C23	1.335347
N13	C18	1.291942
C15	C20	1.406814
C16	C19	1.393733
C16	C17	1.396769
C17	C21	1.388653
C17	C25	1.495973
C19	C22	1.383071
C20	H30	1.078114
C20	C23	1.359612
C21	C24	1.384365
C21	H31	1.080654
C22	C24	1.383557
C22	H32	1.080888
C24	H33	1.081206
C26	H34	1.091532
C26	C27	1.507782
C26	H35	1.091563
C27	H38	1.089350
C27	H37	1.089028
C27	H36	1.088995
C28	H40	1.086298
C28	H39	1.090077
C28	H41	1.089654

Total SCF energy

	Value	Units
Total Energy	-2187.67044469	Eh
Nuclear Repulsion	3134.65217637	Eh
Electronic Energy	-5322.32262106	Eh
One Electron Energy	-9238.90027766	Eh
Two Electron Energy	3916.57765660	Eh
Potential Energy	-4368.75280403	Eh
Kinetic Energy	2181.08235934	Eh
Virial Ratio	2.00302056
Dispersion correction	-0.022504508	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.71093	0.82184	-0.88910
y	-7.29738	8.60585	1.30847
z	7.48540	-8.53377	-1.04837
μ [Debye]			4.82383

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.67044469	Eh
Final Single Point Energy	-2187.6929492
Nuclear Repulsion	3134.65217637	Eh
Dispersion correction	-0.022504508	Eh

Report data

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